2-[(3-fluorophenyl)methyl]-4-{[4-(1H-pyrazol-1-ylmethyl)phenyl]methyl}morpholine

• ChemBase ID: 677103
• Molecular Formular: C22H24FN3O
• Molecular Mass: 365.4438632
• Monoisotopic Mass: 365.19034062
• SMILES: n1(nccc1)Cc1ccc(CN2CC(OCC2)Cc2cc(F)ccc2)cc1
• Canonical SMILES: Fc1cccc(c1)CC1OCCN(C1)Cc1ccc(cc1)Cn1cccn1
• InChI: InChI=1S/C22H24FN3O/c23-21-4-1-3-20(13-21)14-22-17-25(11-12-27-22)15-18-5-7-19(8-6-18)16-26-10-2-9-24-26/h1-10,13,22H,11-12,14-17H2
• InChIKey: GGHRAZYPDYMVJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-fluorophenyl)methyl]-4-{[4-(1H-pyrazol-1-ylmethyl)phenyl]methyl}morpholine
• IUPAC Traditional name: 2-[(3-fluorophenyl)methyl]-4-{[4-(pyrazol-1-ylmethyl)phenyl]methyl}morpholine
• Synonyms: 2-(3-fluorobenzyl)-4-[4-(1H-pyrazol-1-ylmethyl)benzyl]morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3180008
• LogD (pH = 7.4): 3.8334386
• Log P: 4.064079
• Molar Refractivity: 116.4454 cm^3
• Polarizability: 40.189983 Å^3
• Polar Surface Area: 30.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.0
• LOG S: -4.42
• Polar Surface Area: 30.29 Å^2
• Rotatable Bonds: 6